(4R,7S,15R)-12-fluoro-15-methyl-8-oxa-3,10,16,20,21,24-hexazapentacyclo[15.5.2.14,7.09,14.020,23]pentacosa-1(23),9(14),10,12,17(24),18,21-heptaen-2-one

C19H19FN6O2 — CID 147504643

IUPAC(4R,7S,15R)-12-fluoro-15-methyl-8-oxa-3,10,16,20,21,24-hexazapentacyclo[15.5.2.14,7.09,14.020,23]pentacosa-1(23),9(14),10,12,17(24),18,21-heptaen-2-one
SMILESC[C@H]1Nc2ccn3ncc(c3n2)C(=O)N[C@@H]2CC[C@@H](C2)Oc2ncc(F)cc21
InChIInChI=1S/C19H19FN6O2/c1-10-14-6-11(20)8-21-19(14)28-13-3-2-12(7-13)24-18(27)15-9-22-26-5-4-16(23-10)25-17(15)26/h4-6,8-10,12-13H,2-3,7H2,1H3,(H,23,25)(H,24,27)/t10-,12-,13+/m1/s1
InChIKeyFICARSDAQRSAOZ-RTXFEEFZSA-N
MW382.40 g/mol
LogP2.48
Rot. Bonds

About (4R,7S,15R)-12-fluoro-15-methyl-8-oxa-3,10,16,20,21,24-hexazapentacyclo[15.5.2.14,7.09,14.020,23]pentacosa-1(23),9(14),10,12,17(24),18,21-heptaen-2-one

(4R,7S,15R)-12-fluoro-15-methyl-8-oxa-3,10,16,20,21,24-hexazapentacyclo[15.5.2.14,7.09,14.020,23]pentacosa-1(23),9(14),10,12,17(24),18,21-heptaen-2-one (PubChem CID 147504643) has the molecular formula C19H19FN6O2 and a molecular weight of 382.40 g/mol. Its IUPAC name is (4R,7S,15R)-12-fluoro-15-methyl-8-oxa-3,10,16,20,21,24-hexazapentacyclo[15.5.2.14,7.09,14.020,23]pentacosa-1(23),9(14),10,12,17(24),18,21-heptaen-2-one.

Molecular Properties

Compound Name(4R,7S,15R)-12-fluoro-15-methyl-8-oxa-3,10,16,20,21,24-hexazapentacyclo[15.5.2.14,7.09,14.020,23]pentacosa-1(23),9(14),10,12,17(24),18,21-heptaen-2-one
PubChem CID147504643
Molecular FormulaC19H19FN6O2
Molecular Weight382.40 g/mol
Exact Mass382.16
IUPAC Name(4R,7S,15R)-12-fluoro-15-methyl-8-oxa-3,10,16,20,21,24-hexazapentacyclo[15.5.2.14,7.09,14.020,23]pentacosa-1(23),9(14),10,12,17(24),18,21-heptaen-2-one
SMILESC[C@H]1Nc2ccn3ncc(c3n2)C(=O)N[C@@H]2CC[C@@H](C2)Oc2ncc(F)cc21
InChIInChI=1S/C19H19FN6O2/c1-10-14-6-11(20)8-21-19(14)28-13-3-2-12(7-13)24-18(27)15-9-22-26-5-4-16(23-10)25-17(15)26/h4-6,8-10,12-13H,2-3,7H2,1H3,(H,23,25)(H,24,27)/t10-,12-,13+/m1/s1
InChIKeyFICARSDAQRSAOZ-RTXFEEFZSA-N
XLogP2.48
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4R,7S,15R)-12-fluoro-15-methyl-8-oxa-3,10,16,20,21,24-hexazapentacyclo[15.5.2.14,7.09,14.020,23]pentacosa-1(23),9(14),10,12,17(24),18,21-heptaen-2-one with MolForge

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Related Compounds

(3R,12R)-6-fluoro-3,12-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
CID 136953043
(14R)-17-fluoro-14-methyl-7-oxa-3,9,15,19,20,23-hexazapentacyclo[14.5.2.14,6.08,13.019,22]tetracosa-1(22),8(13),9,11,16(23),17,20-heptaen-2-one
CID 167344843
(2R,14R)-19-fluoro-2-methyl-16,22-dioxa-3,5,7,8,12-pentazapentacyclo[12.6.2.24,7.06,10.017,21]tetracosa-1(21),4,6(10),8,17,19,23-heptaen-11-one
CID 155324098
(3R,11S)-8-bromo-6-fluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
CID 137299667
(3R,12R)-6-fluoro-12-(1-fluoroethyl)-3-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
CID 139501067
(3R)-6,8-difluoro-3-methyl-11-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
CID 142279121
(3R,11S)-11-[(dimethylamino)methyl]-6-fluoro-3-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
CID 137157933
(3R,11R)-6-fluoro-3-methyl-11-propanoyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
CID 152993989
(4R,6S,7S,15S)-10-fluoro-15-methyl-14-oxa-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.04,6.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one
CID 155379699
(3R,11S)-6-fluoro-3,11-dimethyl-10-oxa-2,14,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-one
CID 146209368
16-ethyl-9-fluoro-3,13-dioxa-2,11,16,19,23,24,27-heptazahexacyclo[19.5.2.02,6.07,12.014,18.024,28]octacosa-1(27),7(12),8,10,21(28),22,25-heptaen-20-one
CID 155474329
(6R,14S,19R)-9-fluoro-3,13,17-trioxa-2,11,20,24,25,28-hexazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one
CID 155449552

Frequently Asked Questions

What is the IUPAC name of (4R,7S,15R)-12-fluoro-15-methyl-8-oxa-3,10,16,20,21,24-hexazapentacyclo[15.5.2.14,7.09,14.020,23]pentacosa-1(23),9(14),10,12,17(24),18,21-heptaen-2-one?
The IUPAC name of (4R,7S,15R)-12-fluoro-15-methyl-8-oxa-3,10,16,20,21,24-hexazapentacyclo[15.5.2.14,7.09,14.020,23]pentacosa-1(23),9(14),10,12,17(24),18,21-heptaen-2-one (CID 147504643) is (4R,7S,15R)-12-fluoro-15-methyl-8-oxa-3,10,16,20,21,24-hexazapentacyclo[15.5.2.14,7.09,14.020,23]pentacosa-1(23),9(14),10,12,17(24),18,21-heptaen-2-one.
What is the SMILES notation for (4R,7S,15R)-12-fluoro-15-methyl-8-oxa-3,10,16,20,21,24-hexazapentacyclo[15.5.2.14,7.09,14.020,23]pentacosa-1(23),9(14),10,12,17(24),18,21-heptaen-2-one?
The canonical SMILES for (4R,7S,15R)-12-fluoro-15-methyl-8-oxa-3,10,16,20,21,24-hexazapentacyclo[15.5.2.14,7.09,14.020,23]pentacosa-1(23),9(14),10,12,17(24),18,21-heptaen-2-one is C[C@H]1Nc2ccn3ncc(c3n2)C(=O)N[C@@H]2CC[C@@H](C2)Oc2ncc(F)cc21.
What is the InChIKey of (4R,7S,15R)-12-fluoro-15-methyl-8-oxa-3,10,16,20,21,24-hexazapentacyclo[15.5.2.14,7.09,14.020,23]pentacosa-1(23),9(14),10,12,17(24),18,21-heptaen-2-one?
The InChIKey is FICARSDAQRSAOZ-RTXFEEFZSA-N. The full InChI is InChI=1S/C19H19FN6O2/c1-10-14-6-11(20)8-21-19(14)28-13-3-2-12(7-13)24-18(27)15-9-22-26-5-4-16(23-10)25-17(15)26/h4-6,8-10,12-13H,2-3,7H2,1H3,(H,23,25)(H,24,27)/t10-,12-,13+/m1/s1.
What are the key properties of (4R,7S,15R)-12-fluoro-15-methyl-8-oxa-3,10,16,20,21,24-hexazapentacyclo[15.5.2.14,7.09,14.020,23]pentacosa-1(23),9(14),10,12,17(24),18,21-heptaen-2-one?
(4R,7S,15R)-12-fluoro-15-methyl-8-oxa-3,10,16,20,21,24-hexazapentacyclo[15.5.2.14,7.09,14.020,23]pentacosa-1(23),9(14),10,12,17(24),18,21-heptaen-2-one has a molecular weight of 382.40 g/mol, XLogP of 2.48, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S,15R)-12-fluoro-15-methyl-8-oxa-3,10,16,20,21,24-hexazapentacyclo[15.5.2.14,7.09,14.020,23]pentacosa-1(23),9(14),10,12,17(24),18,21-heptaen-2-one is sourced from PubChem (CID 147504643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).